3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one

C26H36O4S — CID 11852437

IUPAC3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
SMILESCCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2c1CC(C)(C)CC2
InChIInChI=1S/C26H36O4S/c1-6-23-21-13-26(4,5)10-9-20(21)25(31-23)22(29)8-7-18-11-16(2)24(17(3)12-18)30-15-19(28)14-27/h11-12,19,27-28H,6-10,13-15H2,1-5H3/t19-/m0/s1
InChIKeyBGMDRBZKUOHHHY-IBGZPJMESA-N
MW444.64 g/mol
LogP4.99
Rot. Bonds9

About 3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one

3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one (PubChem CID 11852437) has the molecular formula C26H36O4S and a molecular weight of 444.64 g/mol. Its IUPAC name is 3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
PubChem CID11852437
Molecular FormulaC26H36O4S
Molecular Weight444.64 g/mol
Exact Mass444.23
IUPAC Name3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
SMILESCCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2c1CC(C)(C)CC2
InChIInChI=1S/C26H36O4S/c1-6-23-21-13-26(4,5)10-9-20(21)25(31-23)22(29)8-7-18-11-16(2)24(17(3)12-18)30-15-19(28)14-27/h11-12,19,27-28H,6-10,13-15H2,1-5H3/t19-/m0/s1
InChIKeyBGMDRBZKUOHHHY-IBGZPJMESA-N
XLogP4.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
The IUPAC name of 3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one (CID 11852437) is 3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
The canonical SMILES for 3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one is CCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2c1CC(C)(C)CC2.
What is the InChIKey of 3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
The InChIKey is BGMDRBZKUOHHHY-IBGZPJMESA-N. The full InChI is InChI=1S/C26H36O4S/c1-6-23-21-13-26(4,5)10-9-20(21)25(31-23)22(29)8-7-18-11-16(2)24(17(3)12-18)30-15-19(28)14-27/h11-12,19,27-28H,6-10,13-15H2,1-5H3/t19-/m0/s1.
What are the key properties of 3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one has a molecular weight of 444.64 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2,3-dihydroxypropoxy]-3,5-dimethylphenyl]-1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one is sourced from PubChem (CID 11852437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).